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Molecular Identification, Bond Order Discrimination, and Apparent Intermolecular Features in Atomic Force Microscopy Studied with a Charge Density Based Method
摘要： We introduce an efficient method to simulate high-resolution atomic force microscopy (HR-AFM) images with CO probes. Our model explicitly takes into account the charge densities of the sample and the probe for the calculation of the short-range (SR) interaction and retains ab initio accuracy with only two parameters, that are essentially universal, independent of the number of chemical species and the complexity of the bonding topology. The application to molecular images shows a strong dependence on the stoichiometry and bonding configuration that precludes the chemical identification of individual atoms based on local force–distance curves. However, we have identified features in the 2D images and 3D force maps that reflect the highly anisotropic spatial decay of the molecular charge density and provide a way towards molecular identification. The model treats SR and electrostatics interactions on an equal footing and correctly pinpoints the Pauli repulsion as the underlying interaction responsible for the bond order discrimination in C60. Finally, we settle the controversy regarding the origin of the intermolecular features, discarding the effect of the charge redistribution associated with the H bonds, and linking them with the overlap of the wave functions of the atoms that constitute the bond. This overlap creates saddle regions in the potential energy landscape that are sensed by the probe.
关键词： tip functionalization,DFT,chemical identification,CO molecule,hydrogen bonds,non–contact atomic force microscopy,bond order
更新于2025-09-23 15:23:52
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Simulation of 1D Topological Phases in Driven Quantum Dot Arrays
摘要： We propose a driving protocol which allows us to use quantum dot arrays as quantum simulators for 1D topological phases. We show that by driving the system out of equilibrium, one can imprint bond order in the lattice (producing structures such as dimers, trimers, etc.) and selectively modify the hopping amplitudes at will. Our driving protocol also allows for the simultaneous suppression of all the undesired hopping processes and the enhancement of the necessary ones, enforcing certain key symmetries which provide topological protection. In addition, we have discussed its implementation in a 12-QD array with two interacting electrons and found correlation effects in their dynamics, when configurations with different number of edge states are considered.
关键词： hopping amplitudes,topological protection,quantum dot arrays,correlation effects,1D topological phases,driving protocol,bond order
更新于2025-09-11 14:15:04